6-(4-methoxypiperidin-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase ID: 449407
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CCC(CC2)OC)cc1)C(C)C
• Canonical SMILES: COC1CCN(CC1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H31N5O2/c1-16(2)20-22-10-14-26(20)11-4-9-23-21(27)17-5-6-19(24-15-17)25-12-7-18(28-3)8-13-25/h5-6,10,14-16,18H,4,7-9,11-13H2,1-3H3,(H,23,27)
• InChIKey: HJCXCKWCDCYNHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxypiperidin-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(2-isopropylimidazol-1-yl)propyl]-6-(4-methoxypiperidin-1-yl)pyridine-3-carboxamide
• Synonyms: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-(4-methoxypiperidin-1-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7662317
• LogD (pH = 7.4): 1.6676233
• Log P: 1.8270507
• Molar Refractivity: 111.5418 cm^3
• Polarizability: 41.801224 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -3.44
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8